Research Interest

At the Theoretical Chemistry Laboratory, we use quantum chemistry to study materials in molecular, periodic, and device configurations. Our main research focuses on electrode–dye and counterelectrode–electrolyte interfaces, as well as electronic devices based on simple molecular junctions, for applications in energy conversion and storage, including solar cells and capacitors. We investigate the electronic, optical, photovoltaic, charge-transfer, and charge-transport properties of a broad range of materials. These include porphyrins, phthalocyanines, organic dyes, carbon nanomaterials such as graphene and fullerenes, and metal oxides and nitrides. We also study nanostructures such as nanowires, nanoparticles, and nanotubes, in both pristine and doped forms.